| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609835
Max Phase: Preclinical
Molecular Formula: C13H19N4O8P
Molecular Weight: 390.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc(O)c2ncn(C3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C13H19N4O8P/c1-2-3-7-15-11-8(12(20)16-7)14-5-17(11)13-10(19)9(18)6(25-13)4-24-26(21,22)23/h5-6,9-10,13,18-19H,2-4H2,1H3,(H,15,16,20)(H2,21,22,23)/t6-,9-,10-,13?/m0/s1
Standard InChI Key: BRUTXTPUNYEJLI-ZUGMGOFCSA-N
Associated Targets(Human)
Inosine-5'-monophosphate dehydrogenase (IMPDH) 61 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.29 | Molecular Weight (Monoisotopic): 390.0941 | AlogP: -0.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 180.28 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.01 | CX LogP: -0.43 | CX LogD: -3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: 0.62 |
References
| 1. Wong CG, Meyer RB.. (1984) Inhibitors of inosinic acid dehydrogenase. 2-Substituted inosinic acids., 27 (4): [PMID:6142953] [10.1021/jm00370a003] |
Source
Source(1):